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NCID-ZINC04085822

 MMsINC code: MMs02382492
Type: Neutral
Formula: C5H7N5O2
SMILES:   O=[N+]([O-])c1cnc(nc1NC)N
InChI:   InChI=1/C5H7N5O2/c1-7-4-3(10(11)12)2-8-5(6)9-4/h2H,1H3,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.38603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -1.50831  SlogP: 0.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212562  Sterimol/B1: 1.969  Sterimol/B2: 2.3202  Sterimol/B3: 2.42357
  Sterimol/B4: 7.30625  Sterimol/L: 9.58183 
 
 Surface and Volume Properties
  Accessible surface: 336.602  Positive charged surface: 236.272  Negative charged surface: 100.33  Volume: 139.25
  Hydrophobic surface: 138.592  Hydrophilic surface: 198.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.